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PUBCHEM-ZINC06411760

 MMsINC code: MMs03714939
Type: Neutral
Formula: C10H24N2O
SMILES:   OCC(NCCNC(CC)C)CC
InChI:   InChI=1/C10H24N2O/c1-4-9(3)11-6-7-12-10(5-2)8-13/h9-13H,4-8H2,1-3H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.315 g/mol  logS: -0.30705  SlogP: 0.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766359  Sterimol/B1: 2.27699  Sterimol/B2: 2.37274  Sterimol/B3: 3.59856
  Sterimol/B4: 6.22219  Sterimol/L: 13.2005 
 
 Surface and Volume Properties
  Accessible surface: 465.304  Positive charged surface: 373.914  Negative charged surface: 91.3905  Volume: 221.125
  Hydrophobic surface: 336.179  Hydrophilic surface: 129.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03714940
PUBCHEM-ZINC06411760